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38 #ifndef SCF_RESTRICTED_HEADER
39 #define SCF_RESTRICTED_HEADER
55 const char* guessDmatFileNamePtr,
111 const char *vector_name,
112 const char *filename_id)
const;
void create_mtx_files_F(int const scfIter)
Definition: SCF_restricted.cc:1200
symmMatrix S_symm
Definition: SCF_general.h:114
GetDensFromFock DensFromFock
Definition: SCF_general.h:125
Treal template_blas_sqrt(Treal x)
ergo_real scan_step_factor
Definition: scf.h:138
void set_no_occupied_orbs(int noOfOccupiedOrbs_)
Definition: GetDensFromFock.h:282
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:72
Provides temporary storage for compute_integral_of_square_of_basis_func.
Definition: basisinfo.h:189
void set_use_diag_on_error()
Definition: GetDensFromFock.h:386
Definition: SCF_general.h:52
void get_dipole_moment(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:74
void create_mtx_files_D(int const scfIter)
Definition: SCF_restricted.cc:1214
void write_diag_dens_to_file()
Definition: SCF_restricted.cc:1120
Wrapper routines for different parts of the integral code, including conversion of matrices from/to t...
ergo_real nuclearEnergy
Definition: SCF_general.h:98
void compute_dipole_moment()
Definition: SCF_restricted.cc:1174
void get_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_) const
Definition: GetDensFromFock.h:523
ergo_real sparse_threshold
threshold value for sparse matrix truncation.
Definition: scf.h:280
int do_acc_scan_J
Definition: scf.h:132
ergo_real starting_guess_disturbance
Definition: scf.h:89
static const int DISTURB_ELEMENT_MAX_COUNT
Definition: scf.h:51
int get_output_homo_and_lumo_eigenvectors() const
Definition: GetDensFromFock.h:337
int noOfBasisFuncs
Definition: basisinfo.h:120
void set_SCF_step(int step)
Definition: GetDensFromFock.h:212
int verify_gradient_fixeddens
Definition: scf.h:159
int eigensolver_maxiter
Definition: scf.h:156
SCF_restricted(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileNamePtr, const JK::Params &J_K_paramsPtr, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input)
Definition: SCF_restricted.cc:54
Functionality for computing the dipole moment of a molecule for a given density matrix.
void get_new_density_matrix()
Definition: SCF_restricted.cc:740
symmMatrix twoel_matrix_core
Definition: SCF_restricted.h:131
void create_eigvec_file(const generalVector &eigVec, const char *vector_name, const char *filename_id) const
Definition: SCF_restricted.cc:1291
Definition: density_description_file.h:50
void report_final_results()
Definition: SCF_restricted.cc:1131
void output_sparsity(int n, const normalMatrix &M, const char *matrixName)
Definition: scf_utils.cc:371
void create_eigenvalues_files() const
Definition: SCF_restricted.cc:1228
void save_full_matrices_for_matlab()
Definition: SCF_restricted.cc:908
int disturbedElementIndexVector[DISTURB_ELEMENT_MAX_COUNT]
Definition: scf.h:91
#define UNIT_one_Angstrom
Definition: units.h:43
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real * values
Definition: density_description_file.h:54
void save_density_as_prevdens()
Definition: SCF_restricted.cc:1142
Treal upp() const
Definition: Interval.h:145
#define LOG_CAT_WARNING
Definition: output.h:48
ergo_real getNuclearRepulsionEnergyQuadratic() const
Compute nuclear repulsion energy.
Definition: molecule.cc:87
ergo_real GetEuclideanNormOfMatrix(const symmMatrix &A)
Definition: SCF_general.cc:493
symmMatrix H_core_Matrix
Definition: SCF_general.h:117
ergo_real threshold_integrals_1el
Definition: SCF_general.h:88
Provides a way to map atom labels to their charges. The main procedure provided by this file is get_c...
void transform_with_invChol(symmMatrix &A)
Transform matrix A to invCholT*A*invChol.
Definition: SCF_restricted.cc:1626
double ergo_real
Definition: realtype.h:69
void create_lumo_eigvec_file() const
ergo_real eigensolver_accuracy
Definition: scf.h:155
symmMatrix bestFockMatrixSoFar
Definition: SCF_restricted.h:137
void disturb_fock_matrix(ergo_real subspaceError)
Definition: SCF_restricted.cc:1816
void initialize_matrices()
Definition: SCF_restricted.cc:105
std::string calculation_identifier
Definition: scf.h:54
ergo_real curr_subspace_diff
Definition: SCF_general.h:112
void report_density_difference()
Definition: SCF_restricted.cc:1152
void check_params()
Definition: SCF_restricted.cc:133
int shellType
Definition: basisinfo.h:78
symmMatrix Fxc_matrix
Definition: SCF_restricted.h:143
ergo_real energy_2el_valence
Definition: SCF_general.h:104
void disturb_dens_matrix_exact(ergo_real subspaceError)
Definition: SCF_restricted.cc:1763
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
int min_number_of_iterations
Definition: scf.h:109
ergo_real shift_using_prev_density_matrix
Definition: scf.h:92
void output_expected_values_pos_operator()
Definition: SCF_restricted.cc:929
void create_checkpoint(symmMatrix &Finput, symmMatrix &F_ort_prev, generalVector *eigVecLUMO, generalVector *eigVecHOMO, std::string IDstr)
Function save all needed data to files in order to repeat recursive expansion in a desired SCF cycle ...
Definition: GetDensFromFock.cc:1020
void create_gabedit_file() const
Definition: SCF_restricted.cc:1411
symmMatrix densityMatrix_core
Definition: SCF_restricted.h:130
ShellSpecStruct * shellList
Definition: basisinfo.h:119
static ergo_real get_nucl_energy_for_given_mol_and_dens(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML)
Definition: SCF_restricted.cc:1883
void save_final_potential()
Definition: SCF_restricted.cc:896
ergo_real errorMeasure
Definition: SCF_general.h:110
std::vector< generalVector > eigVecUNOCC
Definition: SCF_restricted.h:146
ergo_real centerCoords[3]
Definition: basisinfo.h:76
symmMatrix bestFockMatrixSoFar2
Definition: SCF_restricted.h:138
ergo_real energy_reference
Definition: SCF_general.h:106
void add_random_disturbance_to_starting_guess()
Definition: SCF_restricted.cc:237
void update_best_fock_so_far()
Definition: SCF_restricted.cc:673
Definition: basisinfo.h:112
const JK::Params & J_K_params
Definition: SCF_general.h:84
void write_density_to_file()
Definition: SCF_restricted.cc:880
Definition: SCF_statistics.h:57
int getNoOfAtoms() const
Definition: molecule.h:114
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:73
mat::SizesAndBlocks rows
Definition: test.cc:51
symmMatrix Fprev
Definition: SCF_restricted.h:133
int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.
Definition: density_description_file.cc:640
int get_atom_label_from_charge_int(int charge, char *atomLabelString, size_t bufferSize)
Definition: atom_labels.cc:141
Definition: SCF_restricted.cc:1597
void get_starting_guess_density()
Definition: SCF_restricted.cc:143
int compute_core_density
Definition: scf.h:116
normalMatrix ErrorMatrix
Definition: SCF_restricted.h:139
Definition: integrals_2el.h:45
std::string eigenvectors_iterative_method
Definition: scf.h:154
Treal template_blas_fabs(Treal x)
int get_diag_matrix_from_file(int n, symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:840
intervalType homoInterval_F_ort_prev
Definition: SCF_restricted.h:150
void unset_use_diag_on_error()
Definition: GetDensFromFock.h:388
std::vector< ergo_real > eigValUNOCC
Definition: SCF_restricted.h:148
An object respresenting the configuration of the matrix library.
Definition: scf.h:276
void do_mulliken_atomic_charges(const symmMatrix &densityMatrix, const symmMatrix &S_symm, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, const Molecule &molecule)
Definition: scf_utils.cc:2296
void disturb_dens_matrix(ergo_real subspaceError)
Definition: SCF_restricted.cc:1673
void output_density_images_orbital(generalVector &eigVec, const std::string &filename_id)
Definition: SCF_restricted.cc:1064
void write_matrix_in_matrix_market_format(Tmatrix const &A, std::vector< int > const &inversePermutation, std::string filename, std::string identifier, std::string method_and_basis)
Definition: matrix_utilities.h:149
ergo_real accumulate(ergo_real &a, int const dummy1, int const dummy2)
Definition: SCF_restricted.cc:1598
const Dft::GridParams & gridParams
Definition: SCF_general.h:85
std::vector< generalVector > eigVecOCC
Definition: SCF_restricted.h:145
ergo_real gap_expected_lower_bound
Definition: scf.h:71
int create_checkpoints
Definition: scf.h:65
int do_f_thresh_verification
Definition: scf.h:104
int write_full_matrix(int n, const symmMatrix &M, const char *fileName, std::vector< int > const &inversePermutationHML)
Definition: scf_utils.cc:959
A structure describing the grid settings.
Definition: grid_params.h:59
int do_report_density_diff
Definition: scf.h:107
int get_dens_from_fock(symmMatrix &Finput, symmMatrix &resultDens, symmMatrix &F_ort_prev)
Choose which method to use for computing the density matrix from Fock matrix.
Definition: GetDensFromFock.cc:76
#define LOG_AREA_DENSFROMF
Definition: output.h:61
void create_gabedit_file_2() const
void use_diis_to_get_new_fock_matrix()
Definition: SCF_restricted.cc:702
symmMatrix F_ort_prev
Definition: SCF_restricted.h:135
void unset_use_diagonalization()
Definition: GetDensFromFock.h:364
JK::ExchWeights CAM_params
Definition: SCF_general.h:92
Class for self-consistent field (SCF) procedure; spin-restricted case.
std::vector< int > inversePermutationHML
Definition: scf.h:279
void get_exp_value_pos_operator(const BasisInfoStruct &basisInfo, const Molecule &molecule, const symmMatrix &densityMatrix, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< ergo_real > &mean, std::vector< ergo_real > &std)
Definition: scf_utils.cc:2364
void get_density_matrix(symmMatrix &densityMatrix_)
Definition: SCF_restricted.cc:97
Various utilities used by self-consistent field (SCF) code. For example, interface routines convertin...
int no_of_core_electrons
Definition: scf.h:117
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restri...
int noOfShells
Definition: basisinfo.h:118
std::string checkpoint_IDstr
Definition: scf.h:66
int get_2e_matrix_and_energy_sparse(const BasisInfoStruct &basisInfo, const Molecule &molecule, const IntegralInfo &integralInfo, symmMatrix &twoelMatrix_sparse, symmMatrix &densityMatrix_sparse, const JK::Params &J_K_params, const JK::ExchWeights &CAM_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int get_J_K_Fxc_matrices, symmMatrix &J_matrix, symmMatrix &K_matrix, symmMatrix &Fxc_matrix, SCF_statistics &stats)
General routine for computing the two-electron part of the Fock/KS matrix.
Definition: scf_utils.cc:1531
void transform_with_S(symmMatrix &A)
Transform matrix A to S*A*S.
Definition: SCF_restricted.cc:1607
int use_diag_guess_from_file
Definition: scf.h:87
void do_mulliken_pop_stuff()
Definition: SCF_restricted.cc:1183
void compute_eigenvectors_extra(int puri_compute_eigv_in_each_iteration_, int run_shift_and_square_method_on_F_)
Definition: GetDensFromFock.h:588
const char * guessDmatFileName
Definition: SCF_general.h:83
std::vector< ergo_real > eigValOCC
Definition: SCF_restricted.h:147
int compute_FDSminusSDF_sparse(int n, symmMatrix &F_symm, symmMatrix &D_symm, symmMatrix &S_symm, normalMatrix &result, ergo_real sparse_threshold)
Definition: scf_utils.cc:2084
void add_value(std::string identifier, double value)
Definition: SCF_statistics.cc:68
Utilities related to the hierarchical matrix library (HML), including functions for setting up permut...
Routines for getting density matrix from a given Fock matrix.
int SCF_step
Definition: SCF_general.h:95
bool is_empty() const
Definition: VectorGeneral.h:56
void create_eigenvectors_files() const
Definition: SCF_restricted.cc:1252
int noOfContr
Definition: basisinfo.h:77
void do_density_images(const BasisInfoStruct &basisInfo, const Molecule &molecule, const ergo_real *densityMatrixFull_tot, const ergo_real *densityMatrixFull_spin, double output_density_images_boxwidth, const std::string &filename_id)
Definition: scf_utils.cc:2410
ergo_real compute_maxabs_sparse(const Tmatrix &M)
Definition: matrix_utilities.h:97
Definition: MatrixBase.h:55
void print(int area, const char *routine)
Definition: utilities.h:111
Normal matrix.
Definition: MatrixBase.h:49
intervalType homoInterval_Fprev
Definition: SCF_restricted.h:152
const Atom & getAtom(int i) const
Definition: molecule.h:113
static void output_diff_norm_values(symmMatrix const &F1, symmMatrix const &F2, ergo_real acc, const char *name)
Definition: SCF_restricted.cc:277
void do_acc_scan_Vxc(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const Molecule &molecule, const Dft::GridParams &gridParams, int noOfElectrons, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:320
void get_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_) const
Definition: GetDensFromFock.h:539
Treal frob() const
Definition: MatrixGeneral.h:284
Xtrans< TX > transpose(TX const &A)
Transposition.
Definition: matrix_proxy.h:131
void do_spin_flip(int atomCount)
Definition: SCF_restricted.cc:1136
int write_diag_elements_to_file(int n, const symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:917
mat::SizesAndBlocks cols
Definition: test.cc:52
Basic OS access utilities.
void compute_eigenvectors(std::string eigenvectors_method_, std::string eigenvectors_iterative_method_, ergo_real eigensolver_accuracy_, int eigensolver_maxiter_, int use_prev_vector_as_initial_guess_, int try_eigv_on_next_iteration_if_fail_)
Definition: GetDensFromFock.h:553
void do_acc_scan_K(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:235
int sg_disturb_specific_elements
Definition: scf.h:90
Definition: diis_restricted.h:44
#define LOG_CAT_INFO
Definition: output.h:49
~SCF_restricted()
Definition: SCF_restricted.cc:83
const SCF::Options & scfopts
Definition: SCF_general.h:86
int try_eigv_on_next_iteration_if_fail
Definition: scf.h:125
const SCF::MatOptions & matOpts
Definition: SCF_general.h:87
std::vector< int > permutationHML
Definition: scf.h:278
int noOfElectrons
Definition: SCF_general.h:121
ergo_real energy_2el
Definition: SCF_general.h:100
void set_generate_figures(std::string str="")
Plot figures from the recursive expansion.
Definition: GetDensFromFock.h:220
ergo_real get_result_entropy_term() const
Definition: GetDensFromFock.h:506
#define UNIT_one_eV
Definition: units.h:45
triangMatrix invCholFactor
Definition: SCF_general.h:115
int use_simple_starting_guess
Definition: scf.h:86
Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and ...
int get_use_diag_on_error_guess() const
Definition: GetDensFromFock.h:376
void get_FDSminusSDF()
Definition: SCF_restricted.cc:629
void get_2e_part_and_energy()
Definition: SCF_restricted.cc:321
void get_expected_values_pos_operator(generalVector &eigVec, const char *vector_name)
Definition: SCF_restricted.cc:952
ergo_real get_electron_nuclear_attraction_energy(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:304
symmMatrix Dprev
Definition: SCF_restricted.h:134
#define LOG_AREA_SCF
Definition: output.h:58
#define max(a, b)
Definition: integrator.cc:87
std::string method_and_basis_set
Definition: scf.h:55
int get_use_diag_on_error() const
Definition: GetDensFromFock.h:384
int run_shift_and_square_method_on_F
Definition: scf.h:127
int get_use_diagonalization() const
Definition: GetDensFromFock.h:360
Constants for conversion between units for some common units like Angstrom, electron-volt (eV),...
ergo_real purification_subspace_err_limit
Definition: scf.h:68
void initialize_homo_lumo_limits()
Definition: SCF_restricted.cc:255
symmMatrix densityMatrix
Definition: SCF_restricted.h:129
An interface file for writing and reading density matrices to/from a file, including basis set inform...
int * colind
Definition: density_description_file.h:53
void add_to_DIIS_list()
Definition: SCF_restricted.cc:661
int use_6_d_funcs
Whether to use 6 d-type basis functions instead of the usual 5 functions.
Definition: basisinfo.h:113
void create_homo_eigvec_file() const
int use_dft
Definition: scf.h:85
void fullvector(std::vector< Treal > &fullVector) const
Definition: VectorGeneral.h:88
std::string eigenvectors_method
Definition: scf.h:153
Definition: SCF_restricted.h:47
int add_disturbance_to_matrix(int n, symmMatrix &A, ergo_real disturbance, int specificElementCount, const int *elementIndexVector, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:761
int get_use_purification() const
Definition: GetDensFromFock.h:368
symmMatrix J_matrix
Definition: SCF_restricted.h:141
intervalType lumoInterval_F_ort_prev
Definition: SCF_restricted.h:151
ergo_real charge
Definition: molecule.h:52
int startIndexInMatrix
Definition: basisinfo.h:81
void combine_old_fock_matrices(ergo_real stepLength)
Definition: SCF_restricted.cc:688
int save_symmetric_matrix(symmMatrix &A, const BasisInfoStruct &basisInfo, const char *fileName, std::vector< int > const &inversePermutationHML)
Saves specified symmetic matrix to a file of specified name.
Definition: scf_utils.cc:735
int scan_do_invcholfactor_transf
Definition: scf.h:135
ergo_real energy_of_valence
Definition: SCF_general.h:105
int * rowind
Definition: density_description_file.h:52
void clear_error_matrices()
Definition: SCF_restricted.cc:723
ergo_real energy_2el_core
Definition: SCF_general.h:103
intervalType lumoInterval_Fprev
Definition: SCF_restricted.h:153
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
ergo_real output_density_images_boxwidth
Definition: scf.h:118
int do_acc_scan_Vxc
Definition: scf.h:134
void output_sparsity_S_F_D(SCF_statistics &stats)
Definition: SCF_restricted.cc:589
int puri_compute_eigv_in_each_iteration
Definition: scf.h:126
void unset_generate_figures()
Do not plot figures from the recursive expansion.
Definition: GetDensFromFock.h:232
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
void get_error_measure()
Definition: SCF_restricted.cc:650
ergo_real electronicEntropyTerm
Definition: SCF_general.h:108
int use_prev_vector_as_initial_guess
Definition: scf.h:147
void output_sparsity_symm(int n, const symmMatrix &M, const char *matrixName)
Definition: scf_utils.cc:376
mat::SizesAndBlocks size_block_info
Definition: scf.h:277
Functionality for preparing a starting guess density matrix given a previous density matrix....
void get_computed_eigenpairs(std::vector< generalVector > &eigVecUNOCCref, std::vector< generalVector > &eigVecOCCref, std::vector< ergo_real > &eigValUNOCCref, std::vector< ergo_real > &eigValOCCref)
Definition: GetDensFromFock.h:180
const Molecule & molecule
Definition: SCF_general.h:79
Functionality for determining an approximate value of the "machine epsilon" – the smallest number tha...
long nvalues
Definition: density_description_file.h:51
static void output_orbital_coeffs_in_gabedit_order(const BasisInfoStruct &basisInfo, std::vector< int > const &shellIdxList, std::ofstream &ff, std::vector< ergo_real > const &orbital_vec)
Definition: SCF_restricted.cc:1322
void set_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_)
Definition: GetDensFromFock.h:532
SCF_statistics * curr_cycle_stats
Definition: SCF_general.h:123
void clean_eigs_intervals()
Set bounds for HOMO and LUMO eigenvalues to -/+ inf, thus remove any known bounds.
Definition: GetDensFromFock.h:196
int get_simple_starting_guess_sparse(int n, int noOfElectrons, symmMatrix &densityMatrix)
Definition: scf_utils.cc:818
const BasisInfoStruct & basisInfo
Definition: SCF_general.h:81
ergo_real getShellFactor(const IntegralInfo &integralInfo, ergo_real exponent, int shellType, int use_6_d_funcs)
Definition: basisinfo.cc:277
const IntegralInfo & integralInfo
Definition: SCF_general.h:82
ergo_real get_machine_epsilon()
return machine epsilon.
Definition: machine_epsilon.cc:50
void write_matrices_to_file()
Definition: SCF_restricted.cc:266
void disturb_dens_matrix_exact_try(const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix)
Definition: SCF_restricted.cc:1695
void set_use_diagonalization()
Definition: GetDensFromFock.h:362
ergo_real coords[3]
Definition: molecule.h:53
symmMatrix D_ort_prev
Definition: SCF_restricted.h:136
void increase(Treal const value)
Increases interval with value in both directions.
Definition: Interval.h:133
void update_subspace_diff()
Definition: SCF_restricted.cc:1571
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
int get_gradient_for_given_mol_and_dens(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, ergo_real *result_gradient_list)
Definition: scf_utils.cc:701
void compute_gradient_fixeddens()
Definition: SCF_restricted.cc:1907
void add_values(ValueMap &values_to_add)
Definition: SCF_statistics.cc:74
void do_acc_scan_J(const symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:158
ergo_real energy
Definition: SCF_general.h:101
void save_current_fock_as_fprev()
Definition: SCF_restricted.cc:729
bool check_if_matrix_contains_strange_elements(const symmMatrix &M, std::vector< int > const &inversePermutationHML)
This function is supposed to check if a matrix contains any strange numbers such as "inf" or "nan".
Definition: matrix_utilities.cc:362
DIISManager * DIIS
Definition: SCF_general.h:119
void clean_puri_stats()
Definition: GetDensFromFock.h:288
symmMatrix K_matrix
Definition: SCF_restricted.h:142
void do_restricted_calculations()
Definition: GetDensFromFock.h:276
int load_density_and_project_sparse(GetDensFromFock &DensFromFock, const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, symmMatrix &S_symm, symmMatrix **densityMatrixList, const int *noOfElectronsList, mat::SizesAndBlocks matrix_size_block_info, std::vector< int > const &matrixPermutationVec, ergo_real sparse_threshold)
load_density_and_project_sparse loads one or two density matrices (depending on value of noOfDensityM...
Definition: density_projection.cc:123
void get_puri_stats(std::map< std::string, double > &puri_stats_) const
Definition: GetDensFromFock.h:509
void get_Fock_matrix(symmMatrix &FockMatrix_)
Definition: SCF_restricted.cc:89
int do_acc_scan_K
Definition: scf.h:133
void clear_diis_list()
Definition: SCF_restricted.cc:717
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.
void replaceAtom(int i, const Atom &atom)
Definition: molecule.h:110
static ergo_real get_eucl_diff_with_adapted_accuracy(int n, const symmMatrix &F_w, const symmMatrix &F_ort_prev_w, ergo_real acc)
Definition: SCF_restricted.cc:297
Treal low() const
Definition: Interval.h:144
ergo_real scan_start_thresh
Definition: scf.h:137
void calculate_energy()
Definition: SCF_restricted.cc:608
static int write_matrix_to_file(symmMatrix &M, const std::vector< int > &inversePermutationHML, const BasisInfoStruct &basisInfo, const char *fileName)
Definition: SCF_restricted.cc:854
symmMatrix FockMatrix
Definition: SCF_restricted.h:132
int scan_no_of_steps
Definition: scf.h:136
void output_density_images()
Definition: SCF_restricted.cc:1027
void get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix &randomMatrix, int transform_with_S_also)
Definition: SCF_restricted.cc:1634